propyl 3-iminopropanoate

C6H11NO2 — CID 54416384

IUPACpropyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCC
InChIInChI=1S/C6H11NO2/c1-2-5-9-6(8)3-4-7/h4,7H,2-3,5H2,1H3/b7-4+
InChIKeyVXSSNVJBDSAXRS-QPJJXVBHSA-N
MW129.16 g/mol
LogP0.98
Rot. Bonds4

About propyl 3-iminopropanoate

propyl 3-iminopropanoate (PubChem CID 54416384) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is propyl 3-iminopropanoate.

Molecular Properties

Compound Namepropyl 3-iminopropanoate
PubChem CID54416384
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namepropyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCC
InChIInChI=1S/C6H11NO2/c1-2-5-9-6(8)3-4-7/h4,7H,2-3,5H2,1H3/b7-4+
InChIKeyVXSSNVJBDSAXRS-QPJJXVBHSA-N
XLogP0.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-iminopropanoate?
The IUPAC name of propyl 3-iminopropanoate (CID 54416384) is propyl 3-iminopropanoate.
What is the SMILES notation for propyl 3-iminopropanoate?
The canonical SMILES for propyl 3-iminopropanoate is [H]/N=C/CC(=O)OCCC.
What is the InChIKey of propyl 3-iminopropanoate?
The InChIKey is VXSSNVJBDSAXRS-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-5-9-6(8)3-4-7/h4,7H,2-3,5H2,1H3/b7-4+.
What are the key properties of propyl 3-iminopropanoate?
propyl 3-iminopropanoate has a molecular weight of 129.16 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-iminopropanoate is sourced from PubChem (CID 54416384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).